1-methylsulfanyl-3-propoxypropan-2-one

C7H14O2S — CID 79567145

IUPAC1-methylsulfanyl-3-propoxypropan-2-one
SMILESCCCOCC(=O)CSC
InChIInChI=1S/C7H14O2S/c1-3-4-9-5-7(8)6-10-2/h3-6H2,1-2H3
InChIKeyIVONBEGIXXWVEH-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.35
Rot. Bonds6

About 1-methylsulfanyl-3-propoxypropan-2-one

1-methylsulfanyl-3-propoxypropan-2-one (PubChem CID 79567145) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 1-methylsulfanyl-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-methylsulfanyl-3-propoxypropan-2-one
PubChem CID79567145
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name1-methylsulfanyl-3-propoxypropan-2-one
SMILESCCCOCC(=O)CSC
InChIInChI=1S/C7H14O2S/c1-3-4-9-5-7(8)6-10-2/h3-6H2,1-2H3
InChIKeyIVONBEGIXXWVEH-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-propoxypropan-2-one?
The IUPAC name of 1-methylsulfanyl-3-propoxypropan-2-one (CID 79567145) is 1-methylsulfanyl-3-propoxypropan-2-one.
What is the SMILES notation for 1-methylsulfanyl-3-propoxypropan-2-one?
The canonical SMILES for 1-methylsulfanyl-3-propoxypropan-2-one is CCCOCC(=O)CSC.
What is the InChIKey of 1-methylsulfanyl-3-propoxypropan-2-one?
The InChIKey is IVONBEGIXXWVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-3-4-9-5-7(8)6-10-2/h3-6H2,1-2H3.
What are the key properties of 1-methylsulfanyl-3-propoxypropan-2-one?
1-methylsulfanyl-3-propoxypropan-2-one has a molecular weight of 162.25 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-propoxypropan-2-one is sourced from PubChem (CID 79567145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).